GENERAL INFO

Title: 000074787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -743.086785378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2446 -0.3422 -0.0345 2.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6797 -100.4980 -101.8897 -0.5874 -0.0275 0.0910

JOB |

Energies

Energy Value Units
SCF Done: -743.086790445 Eh
Zero-point correction 0.191947 Eh
Thermal correction to Energy 0.204565 Eh
Thermal correction to Enthalpy 0.205509 Eh
Thermal correction to Gibbs Free Energy 0.152427 Eh
Sum of electronic and zero-point Energies -742.894844 Eh
Sum of electronic and thermal Energies -742.882226 Eh
Sum of electronic and thermal Enthalpies -742.881282 Eh
Sum of electronic and thermal Free Energies -742.934363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2462 -0.3336 0.0015 2.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6404 -100.5041 -101.8927 -0.4222 -0.0014 -0.0621

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